5-chloro-N-[4-[ethyl(phenyl)sulfamoyl]phenyl]-2-methylsulfanylpyrimidine-4-carboxamide

C20H19ClN4O3S2 — CID 1256342

IUPAC5-chloro-N-[4-[ethyl(phenyl)sulfamoyl]phenyl]-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2nc(SC)ncc2Cl)cc1
InChIInChI=1S/C20H19ClN4O3S2/c1-3-25(15-7-5-4-6-8-15)30(27,28)16-11-9-14(10-12-16)23-19(26)18-17(21)13-22-20(24-18)29-2/h4-13H,3H2,1-2H3,(H,23,26)
InChIKeyOSRGWKSJOSYBGV-UHFFFAOYSA-N
MW462.98 g/mol
LogP4.32
Rot. Bonds7

About 5-chloro-N-[4-[ethyl(phenyl)sulfamoyl]phenyl]-2-methylsulfanylpyrimidine-4-carboxamide

5-chloro-N-[4-[ethyl(phenyl)sulfamoyl]phenyl]-2-methylsulfanylpyrimidine-4-carboxamide (PubChem CID 1256342) has the molecular formula C20H19ClN4O3S2 and a molecular weight of 462.98 g/mol. Its IUPAC name is 5-chloro-N-[4-[ethyl(phenyl)sulfamoyl]phenyl]-2-methylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-[ethyl(phenyl)sulfamoyl]phenyl]-2-methylsulfanylpyrimidine-4-carboxamide
PubChem CID1256342
Molecular FormulaC20H19ClN4O3S2
Molecular Weight462.98 g/mol
Exact Mass462.06
IUPAC Name5-chloro-N-[4-[ethyl(phenyl)sulfamoyl]phenyl]-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2nc(SC)ncc2Cl)cc1
InChIInChI=1S/C20H19ClN4O3S2/c1-3-25(15-7-5-4-6-8-15)30(27,28)16-11-9-14(10-12-16)23-19(26)18-17(21)13-22-20(24-18)29-2/h4-13H,3H2,1-2H3,(H,23,26)
InChIKeyOSRGWKSJOSYBGV-UHFFFAOYSA-N
XLogP4.32
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[ethyl(phenyl)sulfamoyl]phenyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[4-[ethyl(phenyl)sulfamoyl]phenyl]-2-methylsulfanylpyrimidine-4-carboxamide (CID 1256342) is 5-chloro-N-[4-[ethyl(phenyl)sulfamoyl]phenyl]-2-methylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-[ethyl(phenyl)sulfamoyl]phenyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[4-[ethyl(phenyl)sulfamoyl]phenyl]-2-methylsulfanylpyrimidine-4-carboxamide is CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2nc(SC)ncc2Cl)cc1.
What is the InChIKey of 5-chloro-N-[4-[ethyl(phenyl)sulfamoyl]phenyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The InChIKey is OSRGWKSJOSYBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3S2/c1-3-25(15-7-5-4-6-8-15)30(27,28)16-11-9-14(10-12-16)23-19(26)18-17(21)13-22-20(24-18)29-2/h4-13H,3H2,1-2H3,(H,23,26).
What are the key properties of 5-chloro-N-[4-[ethyl(phenyl)sulfamoyl]phenyl]-2-methylsulfanylpyrimidine-4-carboxamide?
5-chloro-N-[4-[ethyl(phenyl)sulfamoyl]phenyl]-2-methylsulfanylpyrimidine-4-carboxamide has a molecular weight of 462.98 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[ethyl(phenyl)sulfamoyl]phenyl]-2-methylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 1256342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).